GENERAL INFO

Title: 000239663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -689.253338120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3201 -0.5605 -5.0136 6.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8493 -83.2904 -90.8835 0.5218 5.3242 5.1468

JOB |

Energies

Energy Value Units
SCF Done: -689.253338529 Eh
Zero-point correction 0.207261 Eh
Thermal correction to Energy 0.222351 Eh
Thermal correction to Enthalpy 0.223296 Eh
Thermal correction to Gibbs Free Energy 0.163007 Eh
Sum of electronic and zero-point Energies -689.046078 Eh
Sum of electronic and thermal Energies -689.030987 Eh
Sum of electronic and thermal Enthalpies -689.030043 Eh
Sum of electronic and thermal Free Energies -689.090332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1883 0.7183 -5.0788 6.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6404 -83.9680 -91.4943 0.6998 -5.3505 -4.2224

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